USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 123 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0771 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0367 F(o=-1.7!,f=-0.037) USER MOD Single : A 16 THR OG1 : rot -158:sc= 1.22 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N GLU A 7 -1.083 -0.586 -3.995 1.00 0.00 N ATOM 75 CA GLU A 7 -2.041 -1.672 -4.097 1.00 0.00 C ATOM 76 C GLU A 7 -3.215 -1.407 -3.171 1.00 0.00 C ATOM 77 O GLU A 7 -3.047 -0.860 -2.079 1.00 0.00 O ATOM 78 CB GLU A 7 -1.396 -3.032 -3.783 1.00 0.00 C ATOM 79 CG GLU A 7 -0.639 -3.089 -2.464 1.00 0.00 C ATOM 80 CD GLU A 7 0.679 -2.341 -2.509 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.604 -2.796 -3.210 1.00 0.00 O ATOM 82 OE2 GLU A 7 0.778 -1.281 -1.866 1.00 0.00 O ATOM 0 HA GLU A 7 -2.397 -1.716 -5.126 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.175 -3.794 -3.772 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.711 -3.289 -4.591 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.262 -2.670 -1.674 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.451 -4.131 -2.203 1.00 0.00 H new ATOM 89 N THR A 8 -4.404 -1.771 -3.608 1.00 0.00 N ATOM 90 CA THR A 8 -5.589 -1.552 -2.816 1.00 0.00 C ATOM 91 C THR A 8 -5.647 -2.494 -1.620 1.00 0.00 C ATOM 92 O THR A 8 -5.578 -3.714 -1.755 1.00 0.00 O ATOM 93 CB THR A 8 -6.858 -1.700 -3.664 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.679 -2.740 -4.635 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.197 -0.395 -4.366 1.00 0.00 C ATOM 0 H THR A 8 -4.571 -2.220 -4.509 1.00 0.00 H new ATOM 0 HA THR A 8 -5.537 -0.530 -2.442 1.00 0.00 H new ATOM 0 HB THR A 8 -7.683 -1.960 -3.001 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.494 -2.830 -5.172 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.101 -0.526 -4.961 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.361 0.386 -3.623 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.372 -0.108 -5.018 1.00 0.00 H new ATOM 103 N CYS A 9 -5.789 -1.905 -0.451 1.00 0.00 N ATOM 104 CA CYS A 9 -5.870 -2.648 0.794 1.00 0.00 C ATOM 105 C CYS A 9 -7.310 -2.671 1.267 1.00 0.00 C ATOM 106 O CYS A 9 -7.600 -2.477 2.443 1.00 0.00 O ATOM 107 CB CYS A 9 -4.992 -1.985 1.844 1.00 0.00 C ATOM 108 SG CYS A 9 -4.786 -2.924 3.391 1.00 0.00 S ATOM 0 H CYS A 9 -5.852 -0.894 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.523 -3.669 0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.007 -1.808 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.415 -1.009 2.084 1.00 0.00 H new ATOM 113 N VAL A 10 -8.216 -2.882 0.329 1.00 0.00 N ATOM 114 CA VAL A 10 -9.635 -2.900 0.638 1.00 0.00 C ATOM 115 C VAL A 10 -9.955 -3.976 1.667 1.00 0.00 C ATOM 116 O VAL A 10 -10.737 -3.757 2.591 1.00 0.00 O ATOM 117 CB VAL A 10 -10.489 -3.118 -0.631 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.974 -3.048 -0.307 1.00 0.00 C ATOM 119 CG2 VAL A 10 -10.125 -2.098 -1.699 1.00 0.00 C ATOM 0 H VAL A 10 -7.995 -3.043 -0.653 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.885 -1.925 1.056 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.275 -4.115 -1.017 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.553 -3.205 -1.217 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -12.225 -3.821 0.420 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.210 -2.068 0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.736 -2.266 -2.586 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.306 -1.093 -1.319 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.072 -2.203 -1.959 1.00 0.00 H new ATOM 129 N GLY A 11 -9.325 -5.130 1.509 1.00 0.00 N ATOM 130 CA GLY A 11 -9.535 -6.226 2.435 1.00 0.00 C ATOM 131 C GLY A 11 -8.577 -6.185 3.611 1.00 0.00 C ATOM 132 O GLY A 11 -8.414 -7.179 4.316 1.00 0.00 O ATOM 0 H GLY A 11 -8.669 -5.329 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.560 -6.194 2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.416 -7.172 1.906 1.00 0.00 H new ATOM 136 N GLY A 12 -7.952 -5.028 3.821 1.00 0.00 N ATOM 137 CA GLY A 12 -7.018 -4.858 4.922 1.00 0.00 C ATOM 138 C GLY A 12 -5.842 -5.814 4.858 1.00 0.00 C ATOM 139 O GLY A 12 -5.424 -6.357 5.881 1.00 0.00 O ATOM 0 H GLY A 12 -8.078 -4.198 3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.646 -3.833 4.920 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.546 -5.004 5.864 1.00 0.00 H new ATOM 143 N THR A 13 -5.301 -6.027 3.665 1.00 0.00 N ATOM 144 CA THR A 13 -4.175 -6.926 3.509 1.00 0.00 C ATOM 145 C THR A 13 -3.309 -6.563 2.311 1.00 0.00 C ATOM 146 O THR A 13 -3.807 -6.200 1.246 1.00 0.00 O ATOM 147 CB THR A 13 -4.637 -8.388 3.400 1.00 0.00 C ATOM 148 OG1 THR A 13 -3.507 -9.268 3.313 1.00 0.00 O ATOM 149 CG2 THR A 13 -5.551 -8.602 2.200 1.00 0.00 C ATOM 0 H THR A 13 -5.623 -5.592 2.801 1.00 0.00 H new ATOM 0 HA THR A 13 -3.567 -6.816 4.407 1.00 0.00 H new ATOM 0 HB THR A 13 -5.204 -8.617 4.302 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.818 -10.195 3.246 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.856 -9.647 2.157 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.434 -7.970 2.298 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.018 -8.342 1.286 1.00 0.00 H new ATOM 157 N CYS A 14 -2.010 -6.692 2.512 1.00 0.00 N ATOM 158 CA CYS A 14 -1.011 -6.419 1.486 1.00 0.00 C ATOM 159 C CYS A 14 0.223 -7.263 1.757 1.00 0.00 C ATOM 160 O CYS A 14 0.524 -7.572 2.910 1.00 0.00 O ATOM 161 CB CYS A 14 -0.630 -4.939 1.448 1.00 0.00 C ATOM 162 SG CYS A 14 -1.936 -3.844 0.815 1.00 0.00 S ATOM 0 H CYS A 14 -1.611 -6.993 3.401 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.437 -6.674 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.361 -4.620 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.259 -4.821 0.828 1.00 0.00 H new ATOM 167 N ASN A 15 0.932 -7.652 0.710 1.00 0.00 N ATOM 168 CA ASN A 15 2.126 -8.473 0.878 1.00 0.00 C ATOM 169 C ASN A 15 3.374 -7.732 0.423 1.00 0.00 C ATOM 170 O ASN A 15 4.437 -8.330 0.287 1.00 0.00 O ATOM 171 CB ASN A 15 1.992 -9.791 0.107 1.00 0.00 C ATOM 172 CG ASN A 15 1.041 -10.782 0.762 1.00 0.00 C ATOM 173 OD1 ASN A 15 0.522 -10.443 1.936 1.00 0.00 O flip ATOM 174 ND2 ASN A 15 0.778 -11.851 0.220 1.00 0.00 N flip ATOM 0 H ASN A 15 0.707 -7.417 -0.257 1.00 0.00 H new ATOM 0 HA ASN A 15 2.225 -8.693 1.941 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.643 -9.578 -0.903 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.976 -10.250 0.014 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.194 -12.081 -0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.144 -12.509 0.672 1.00 0.00 H new ATOM 181 N THR A 16 3.241 -6.432 0.187 1.00 0.00 N ATOM 182 CA THR A 16 4.361 -5.613 -0.255 1.00 0.00 C ATOM 183 C THR A 16 5.244 -5.203 0.931 1.00 0.00 C ATOM 184 O THR A 16 4.860 -4.363 1.759 1.00 0.00 O ATOM 185 CB THR A 16 3.851 -4.363 -0.989 1.00 0.00 C ATOM 186 OG1 THR A 16 2.634 -4.686 -1.678 1.00 0.00 O ATOM 187 CG2 THR A 16 4.886 -3.871 -1.988 1.00 0.00 C ATOM 0 H THR A 16 2.364 -5.922 0.295 1.00 0.00 H new ATOM 0 HA THR A 16 4.964 -6.207 -0.942 1.00 0.00 H new ATOM 0 HB THR A 16 3.669 -3.573 -0.260 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.489 -4.044 -2.404 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.507 -2.985 -2.498 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.808 -3.621 -1.463 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.086 -4.654 -2.720 1.00 0.00 H new ATOM 195 N PRO A 17 6.443 -5.797 1.036 1.00 0.00 N ATOM 196 CA PRO A 17 7.373 -5.509 2.127 1.00 0.00 C ATOM 197 C PRO A 17 7.802 -4.056 2.161 1.00 0.00 C ATOM 198 O PRO A 17 8.181 -3.476 1.144 1.00 0.00 O ATOM 199 CB PRO A 17 8.574 -6.420 1.847 1.00 0.00 C ATOM 200 CG PRO A 17 8.061 -7.464 0.916 1.00 0.00 C ATOM 201 CD PRO A 17 6.988 -6.799 0.105 1.00 0.00 C ATOM 0 HA PRO A 17 6.912 -5.689 3.098 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.396 -5.862 1.399 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.954 -6.865 2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.858 -7.842 0.275 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.663 -8.317 1.466 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.391 -6.336 -0.796 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.226 -7.509 -0.216 1.00 0.00 H new ATOM 209 N GLY A 18 7.731 -3.472 3.345 1.00 0.00 N ATOM 210 CA GLY A 18 8.105 -2.091 3.506 1.00 0.00 C ATOM 211 C GLY A 18 6.923 -1.160 3.374 1.00 0.00 C ATOM 212 O GLY A 18 6.992 -0.008 3.804 1.00 0.00 O ATOM 0 H GLY A 18 7.419 -3.935 4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.566 -1.953 4.484 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.856 -1.830 2.760 1.00 0.00 H new ATOM 216 N CYS A 19 5.836 -1.639 2.784 1.00 0.00 N ATOM 217 CA CYS A 19 4.661 -0.795 2.619 1.00 0.00 C ATOM 218 C CYS A 19 3.556 -1.172 3.597 1.00 0.00 C ATOM 219 O CYS A 19 3.209 -2.341 3.758 1.00 0.00 O ATOM 220 CB CYS A 19 4.184 -0.815 1.167 1.00 0.00 C ATOM 221 SG CYS A 19 5.210 0.238 0.080 1.00 0.00 S ATOM 0 H CYS A 19 5.743 -2.587 2.419 1.00 0.00 H new ATOM 0 HA CYS A 19 4.943 0.231 2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.201 -1.840 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.149 -0.477 1.123 1.00 0.00 H new ATOM 0 HG CYS A 19 4.757 0.177 -1.137 1.00 0.00 H new ATOM 226 N THR A 20 3.030 -0.157 4.270 1.00 0.00 N ATOM 227 CA THR A 20 1.983 -0.331 5.264 1.00 0.00 C ATOM 228 C THR A 20 0.607 -0.044 4.670 1.00 0.00 C ATOM 229 O THR A 20 0.466 0.788 3.773 1.00 0.00 O ATOM 230 CB THR A 20 2.228 0.609 6.459 1.00 0.00 C ATOM 231 OG1 THR A 20 3.630 0.667 6.741 1.00 0.00 O ATOM 232 CG2 THR A 20 1.479 0.133 7.695 1.00 0.00 C ATOM 0 H THR A 20 3.319 0.812 4.140 1.00 0.00 H new ATOM 0 HA THR A 20 2.009 -1.368 5.599 1.00 0.00 H new ATOM 0 HB THR A 20 1.859 1.601 6.197 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.786 1.266 7.500 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.671 0.816 8.522 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.410 0.108 7.485 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.819 -0.867 7.964 1.00 0.00 H new ATOM 240 N CYS A 21 -0.403 -0.734 5.174 1.00 0.00 N ATOM 241 CA CYS A 21 -1.765 -0.549 4.700 1.00 0.00 C ATOM 242 C CYS A 21 -2.329 0.789 5.169 1.00 0.00 C ATOM 243 O CYS A 21 -2.292 1.111 6.354 1.00 0.00 O ATOM 244 CB CYS A 21 -2.659 -1.693 5.190 1.00 0.00 C ATOM 245 SG CYS A 21 -4.428 -1.493 4.787 1.00 0.00 S ATOM 0 H CYS A 21 -0.305 -1.429 5.914 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.746 -0.553 3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.303 -2.627 4.756 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.553 -1.783 6.271 1.00 0.00 H new ATOM 250 N SER A 22 -2.861 1.554 4.231 1.00 0.00 N ATOM 251 CA SER A 22 -3.459 2.840 4.523 1.00 0.00 C ATOM 252 C SER A 22 -4.807 2.891 3.822 1.00 0.00 C ATOM 253 O SER A 22 -4.986 3.614 2.842 1.00 0.00 O ATOM 254 CB SER A 22 -2.542 3.977 4.060 1.00 0.00 C ATOM 255 OG SER A 22 -1.258 3.858 4.654 1.00 0.00 O ATOM 0 H SER A 22 -2.889 1.298 3.244 1.00 0.00 H new ATOM 0 HA SER A 22 -3.598 2.965 5.597 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.449 3.957 2.974 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.983 4.938 4.325 1.00 0.00 H new ATOM 0 HG SER A 22 -0.739 4.670 4.476 1.00 0.00 H new ATOM 261 N TRP A 23 -5.712 2.040 4.318 1.00 0.00 N ATOM 262 CA TRP A 23 -7.064 1.856 3.780 1.00 0.00 C ATOM 263 C TRP A 23 -7.597 3.096 3.059 1.00 0.00 C ATOM 264 O TRP A 23 -7.568 4.204 3.592 1.00 0.00 O ATOM 265 CB TRP A 23 -8.024 1.474 4.907 1.00 0.00 C ATOM 266 CG TRP A 23 -9.217 0.695 4.438 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.261 -0.641 4.165 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.528 1.205 4.165 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.521 -0.998 3.750 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.317 0.118 3.741 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.112 2.471 4.242 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.658 0.262 3.396 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.443 2.614 3.899 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.204 1.514 3.481 1.00 0.00 C ATOM 0 H TRP A 23 -5.520 1.446 5.124 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.001 1.056 3.042 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.485 0.886 5.649 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.365 2.381 5.406 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.426 -1.320 4.261 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.816 -1.939 3.491 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.533 3.324 4.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.246 -0.584 3.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.904 3.589 3.954 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.242 1.657 3.221 1.00 0.00 H new ATOM 285 N PRO A 24 -8.084 2.912 1.822 1.00 0.00 N ATOM 286 CA PRO A 24 -8.135 1.614 1.164 1.00 0.00 C ATOM 287 C PRO A 24 -6.934 1.321 0.252 1.00 0.00 C ATOM 288 O PRO A 24 -7.072 0.584 -0.725 1.00 0.00 O ATOM 289 CB PRO A 24 -9.405 1.747 0.331 1.00 0.00 C ATOM 290 CG PRO A 24 -9.464 3.195 -0.053 1.00 0.00 C ATOM 291 CD PRO A 24 -8.644 3.964 0.961 1.00 0.00 C ATOM 0 HA PRO A 24 -8.118 0.793 1.881 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.369 1.106 -0.550 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.285 1.454 0.903 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.069 3.342 -1.058 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.495 3.549 -0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.860 4.549 0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.260 4.661 1.529 1.00 0.00 H new ATOM 299 N VAL A 25 -5.764 1.881 0.557 1.00 0.00 N ATOM 300 CA VAL A 25 -4.576 1.648 -0.278 1.00 0.00 C ATOM 301 C VAL A 25 -3.292 1.538 0.543 1.00 0.00 C ATOM 302 O VAL A 25 -3.054 2.309 1.465 1.00 0.00 O ATOM 303 CB VAL A 25 -4.384 2.763 -1.337 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.401 2.633 -2.462 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.474 4.142 -0.698 1.00 0.00 C ATOM 0 H VAL A 25 -5.609 2.490 1.361 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.761 0.696 -0.776 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.388 2.645 -1.763 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.242 3.429 -3.190 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.282 1.666 -2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.408 2.712 -2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.336 4.907 -1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.453 4.265 -0.234 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.698 4.243 0.061 1.00 0.00 H new ATOM 315 N CYS A 26 -2.456 0.580 0.195 1.00 0.00 N ATOM 316 CA CYS A 26 -1.184 0.396 0.880 1.00 0.00 C ATOM 317 C CYS A 26 -0.121 1.328 0.311 1.00 0.00 C ATOM 318 O CYS A 26 -0.062 1.551 -0.898 1.00 0.00 O ATOM 319 CB CYS A 26 -0.732 -1.058 0.805 1.00 0.00 C ATOM 320 SG CYS A 26 -1.687 -2.153 1.896 1.00 0.00 S ATOM 0 H CYS A 26 -2.631 -0.085 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.326 0.650 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.823 -1.409 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.323 -1.119 1.071 1.00 0.00 H new ATOM 325 N THR A 27 0.713 1.875 1.182 1.00 0.00 N ATOM 326 CA THR A 27 1.765 2.774 0.754 1.00 0.00 C ATOM 327 C THR A 27 2.935 2.723 1.731 1.00 0.00 C ATOM 328 O THR A 27 2.806 2.213 2.848 1.00 0.00 O ATOM 329 CB THR A 27 1.258 4.224 0.607 1.00 0.00 C ATOM 330 OG1 THR A 27 2.251 5.035 -0.035 1.00 0.00 O ATOM 331 CG2 THR A 27 0.899 4.828 1.959 1.00 0.00 C ATOM 0 H THR A 27 0.679 1.710 2.188 1.00 0.00 H new ATOM 0 HA THR A 27 2.101 2.441 -0.228 1.00 0.00 H new ATOM 0 HB THR A 27 0.357 4.198 -0.006 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.917 5.952 -0.124 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.546 5.850 1.819 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.114 4.233 2.426 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.780 4.834 2.600 1.00 0.00 H new